2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine

C13H19N3O — CID 121204496

IUPAC2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine
SMILESNc1cccnc1N1CCOCC2CCCC21
InChIInChI=1S/C13H19N3O/c14-11-4-2-6-15-13(11)16-7-8-17-9-10-3-1-5-12(10)16/h2,4,6,10,12H,1,3,5,7-9,14H2
InChIKeyYJHJTRNWZGRTPH-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.67
Rot. Bonds1

About 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine

2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine (PubChem CID 121204496) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine
PubChem CID121204496
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine
SMILESNc1cccnc1N1CCOCC2CCCC21
InChIInChI=1S/C13H19N3O/c14-11-4-2-6-15-13(11)16-7-8-17-9-10-3-1-5-12(10)16/h2,4,6,10,12H,1,3,5,7-9,14H2
InChIKeyYJHJTRNWZGRTPH-UHFFFAOYSA-N
XLogP1.67
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine?
The IUPAC name of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine (CID 121204496) is 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine.
What is the SMILES notation for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine?
The canonical SMILES for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine is Nc1cccnc1N1CCOCC2CCCC21.
What is the InChIKey of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine?
The InChIKey is YJHJTRNWZGRTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-11-4-2-6-15-13(11)16-7-8-17-9-10-3-1-5-12(10)16/h2,4,6,10,12H,1,3,5,7-9,14H2.
What are the key properties of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine?
2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine has a molecular weight of 233.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)pyridin-3-amine is sourced from PubChem (CID 121204496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).